6437599
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437599

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
327

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAAAAAgAAIgQMIiAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-1-cyclohex-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-4-[(<I>E</I>)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
(4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
CBQXHTWJSZXYSK-DVIJZSFDSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
190.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=C1C(=CC(=O)CC1(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/1\C(=CC(=O)CC1(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
